CCL: Lowdin and Mulliken population

["Nuno A. G. Bandeira" <nuno.bandeira]-[ist.utl.pt>]

 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|,|ist.utl.pt]
 Mark Zottola mzottolaa/gmail.com wrote:
>  Noticeably lacking from this discussion is consideration of electron
>  density-based charges.  Using the AIM formalism, one does get an exact and
>  proper partitioning of electron density, providing charges that can be
>  experimentally verified.  The discussion of Lowdin, Mulliken or NBO charges
>  is really which kluge works best for a given application.
Hirshfeld and Voronoi charges are based on electron density. In fact
 Hirshfeld was a crystallographer and he wrote his original paper taking
 into account the electron density taken from crystallographic
 measurements.
 Regards,
 --
 Nuno A. G. Bandeira, AMRSC
 Graduate researcher and molecular sculptor
 Inorganic and Theoretical Chemistry Group,
 Faculty of Science
 University of Lisbon - C8 building, Campo Grande,
 1749-016 Lisbon,Portugal
 http://cqb.fc.ul.pt/intheochem/nuno.html
 Doctoral student % IST,Lisbon
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